BYM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.32Å | 1.41Å | |
| C1 | C5 | sing | 1.48Å | 1.47Å | |
| C1 | O7 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.41Å | |
| C3 | S4 | sing | 1.79Å | 1.77Å | |
| C3 | O6 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | doub | 1.40Å | 1.33Å | Aromatic |
| C8 | C11 | sing | 1.38Å | 1.47Å | Aromatic |
| C8 | O10 | sing | 1.37Å | 1.37Å | |
| C9 | C13 | sing | 1.39Å | 1.47Å | Aromatic |
| C9 | O12 | sing | 1.36Å | 1.37Å | |
| C11 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C13 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | O10 | sing | 1.44Å | 1.46Å | |
| C14 | O12 | sing | 1.44Å | 1.45Å | |
| C14 | F17 | sing | 1.40Å | 1.39Å | |
| C14 | F19 | sing | 1.40Å | 1.37Å | |
| C15 | C16 | sing | 1.40Å | 1.51Å | Aromatic |
| C15 | C18 | sing | 1.47Å | 1.50Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| S4 | C5 | sing | 1.79Å | 1.77Å | |
| C5 | C18 | doub | 1.36Å | 1.36Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 113.7° | 116.6° |
| N2 | C1 | O7 | 122.3° | 121.7° |
| C1 | N2 | C3 | 112.2° | 121.5° |
| C1 | N2 | HN2 | 123.9° | 119.3° |
| C5 | C1 | O7 | 124.0° | 121.7° |
| C1 | C5 | S4 | 109.5° | 100.8° |
| C1 | C5 | C18 | 122.4° | 129.6° |
| N2 | C3 | S4 | 113.0° | 103.2° |
| N2 | C3 | O6 | 122.8° | 128.4° |
| C3 | N2 | HN2 | 123.9° | 119.3° |
| S4 | C3 | O6 | 124.2° | 128.4° |
| C3 | S4 | C5 | 91.6° | 97.9° |
| C9 | C8 | C11 | 121.4° | 120.0° |
| C9 | C8 | O10 | 112.3° | 108.6° |
| C8 | C9 | C13 | 121.7° | 120.1° |
| C8 | C9 | O12 | 112.6° | 108.6° |
| C11 | C8 | O10 | 126.3° | 131.4° |
| C8 | C11 | C15 | 118.7° | 119.9° |
| C8 | C11 | H11 | 123.8° | 120.0° |
| C8 | O10 | C14 | 99.8° | 105.4° |
| C13 | C9 | O12 | 125.7° | 131.3° |
| C9 | C13 | C16 | 118.4° | 120.3° |
| C9 | C13 | H13 | 124.8° | 119.9° |
| C9 | O12 | C14 | 100.3° | 105.5° |
| C15 | C11 | H11 | 117.4° | 120.1° |
| C11 | C15 | C16 | 118.8° | 119.8° |
| C11 | C15 | C18 | 123.8° | 120.1° |
| C16 | C13 | H13 | 116.8° | 119.8° |
| C13 | C16 | C15 | 121.0° | 119.9° |
| C13 | C16 | H16 | 114.0° | 120.0° |
| O10 | C14 | O12 | 109.7° | 103.9° |
| O10 | C14 | F17 | 108.5° | 110.6° |
| O10 | C14 | F19 | 111.2° | 110.5° |
| O12 | C14 | F17 | 110.8° | 110.6° |
| O12 | C14 | F19 | 107.8° | 110.6° |
| F17 | C14 | F19 | 108.9° | 110.5° |
| C16 | C15 | C18 | 117.4° | 120.1° |
| C15 | C16 | H16 | 125.0° | 120.0° |
| C15 | C18 | C5 | 128.3° | 120.0° |
| C15 | C18 | H18 | 121.8° | 120.0° |
| S4 | C5 | C18 | 128.2° | 129.6° |
| C5 | C18 | H18 | 109.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | O7 | 179.9° | 179.4° |
| C1 | N2 | C3 | HN2 | 180.0° | 179.7° |
| C1 | N2 | C3 | S4 | 0.3° | 0.4° |
| C1 | N2 | C3 | O6 | 179.5° | 179.7° |
| N2 | C1 | C5 | S4 | 0.3° | 0.4° |
| N2 | C1 | C5 | C18 | 179.7° | 179.8° |
| C5 | C1 | N2 | C3 | 0.0° | 0.6° |
| C1 | C5 | S4 | C3 | 0.4° | 0.2° |
| C1 | C5 | C18 | C15 | 168.5° | 172.1° |
| C5 | C1 | N2 | HN2 | 180.0° | 179.8° |
| C1 | C5 | S4 | C18 | 180.0° | 179.8° |
| C1 | C5 | C18 | H18 | 11.5° | 7.8° |
| O7 | C1 | N2 | C3 | 179.9° | 180.0° |
| O7 | C1 | N2 | HN2 | 0.1° | 0.3° |
| O7 | C1 | C5 | S4 | 179.8° | 179.9° |
| O7 | C1 | C5 | C18 | 0.3° | 0.4° |
| N2 | C3 | S4 | O6 | 179.8° | 179.9° |
| N2 | C3 | S4 | C5 | 0.4° | 0.0° |
| S4 | C3 | N2 | HN2 | 179.7° | 180.0° |
| C3 | S4 | C5 | C18 | 179.6° | 180.0° |
| O6 | C3 | N2 | HN2 | 0.5° | 0.1° |
| O6 | C3 | S4 | C5 | 179.4° | 180.0° |
| C9 | C8 | C11 | O10 | 179.7° | 179.8° |
| C8 | C9 | C13 | O12 | 179.5° | 180.0° |
| C9 | C8 | C11 | C15 | 0.3° | 0.0° |
| C9 | C8 | C11 | H11 | 179.7° | 180.0° |
| C8 | C9 | C13 | C16 | 0.1° | 0.0° |
| C8 | C9 | C13 | H13 | 179.9° | 180.0° |
| C9 | C8 | O10 | C14 | 14.1° | 17.1° |
| C8 | C9 | O12 | C14 | 13.2° | 17.4° |
| C11 | C8 | C9 | C13 | 0.1° | 0.0° |
| C11 | C8 | C9 | O12 | 179.7° | 180.0° |
| C8 | C11 | C15 | H11 | 180.0° | 180.0° |
| C11 | C8 | O10 | C14 | 166.2° | 162.7° |
| C8 | C11 | C15 | C16 | 0.4° | 0.0° |
| C8 | C11 | C15 | C18 | 179.7° | 180.0° |
| O10 | C8 | C9 | C13 | 179.8° | 179.9° |
| O10 | C8 | C9 | O12 | 0.6° | 0.2° |
| O10 | C8 | C11 | C15 | 180.0° | 179.8° |
| O10 | C8 | C11 | H11 | 0.0° | 0.2° |
| C8 | O10 | C14 | O12 | 22.4° | 27.1° |
| C8 | O10 | C14 | F17 | 98.7° | 91.6° |
| C8 | O10 | C14 | F19 | 141.5° | 145.7° |
| C9 | C13 | C16 | H13 | 180.0° | 180.0° |
| C13 | C9 | O12 | C14 | 166.3° | 162.6° |
| C9 | C13 | C16 | C15 | 0.2° | 0.0° |
| C9 | C13 | C16 | H16 | 179.8° | 180.0° |
| O12 | C9 | C13 | C16 | 179.6° | 180.0° |
| O12 | C9 | C13 | H13 | 0.4° | 0.1° |
| C9 | O12 | C14 | O10 | 22.1° | 27.2° |
| C9 | O12 | C14 | F17 | 97.6° | 91.5° |
| C9 | O12 | C14 | F19 | 143.3° | 145.8° |
| C11 | C15 | C16 | C13 | 0.4° | 0.0° |
| C11 | C15 | C16 | C18 | 179.9° | 180.0° |
| C11 | C15 | C16 | H16 | 179.6° | 180.0° |
| C11 | C15 | C18 | C5 | 30.9° | 163.6° |
| C11 | C15 | C18 | H18 | 149.1° | 16.5° |
| H11 | C11 | C15 | C16 | 179.6° | 180.0° |
| H11 | C11 | C15 | C18 | 0.3° | 0.0° |
| C13 | C16 | C15 | H16 | 180.0° | 180.0° |
| C13 | C16 | C15 | C18 | 179.7° | 180.0° |
| H13 | C13 | C16 | C15 | 179.8° | 180.0° |
| H13 | C13 | C16 | H16 | 0.2° | 0.0° |
| O10 | C14 | O12 | F17 | 119.8° | 118.7° |
| O10 | C14 | O12 | F19 | 121.2° | 118.6° |
| O10 | C14 | F17 | F19 | 121.1° | 122.7° |
| O12 | C14 | F17 | F19 | 118.4° | 122.8° |
| C16 | C15 | C18 | C5 | 149.2° | 16.4° |
| C16 | C15 | C18 | H18 | 30.8° | 163.6° |
| C18 | C15 | C16 | H16 | 0.3° | 0.0° |
| C15 | C18 | C5 | S4 | 11.5° | 7.6° |
| C15 | C18 | C5 | H18 | 180.0° | 179.9° |
| S4 | C5 | C18 | H18 | 168.5° | 172.4° |
